Information card for entry 2210943

Structure parameters

• Chemical name: 3-Phenyl-2-(piperidin-4-yl)benzo[4,5]thieno[3,2-<i>d</i>]pyrimidin-4(3H)-one
• Formula: C21 H19 N3 O S
• Calculated formula: C21 H19 N3 O S
• SMILES: c12ccccc1sc1c2nc(n(c1=O)c1ccccc1)N1CCCCC1
• Title of publication: 3-Phenyl-2-(piperidin-4-yl)benzo[4,5]thieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Xiang Wang; Ai-Hua Zheng; Sheng-Zhen Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4791 - o4792
• a: 17.2382 ± 0.0019 Å
• b: 11.5365 ± 0.0013 Å
• c: 8.9811 ± 0.001 Å
• α: 90°
• β: 90.631 ± 0.002°
• γ: 90°
• Cell volume: 1785.9 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes